Back to Search
Molecule
Sodium Anthraquinone-1-Sulfonate
CAS: 128-56-3 · C14H8NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 128-56-3
- Molecular Formula
- C14H8NaO5S
- Molecular Mass
- 311.27 g/mol
Identifiers
CAS Registry Number
128-56-3
SMILES
O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)O.[Na]
InChI Key
LIWRTTRIQSKPHK-UHFFFAOYSA-N
InChI
InChI=1S/C14H8O5S.Na/c15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)20(17,18)19;/h1-7H,(H,17,18,19);
Names and Synonyms
- Sodium Anthraquinone-1-Sulfonate Synonym
- 1-Anthracenesulfonic acid, 9,10-dihydro-9,10-dioxo-, sodium salt (1:1) Synonym
- 1-Anthracenesulfonic acid, 9,10-dihydro-9,10-dioxo-, sodium salt Synonym
- 9,10-Anthraquinone-1-sulfonate sodium salt Synonym
- Golden Salt Synonym
- Gold Salt Synonym
- Sodium anthraquinone-1-sulfonate Synonym
- Sodium anthraquinone-α-sulfonate Synonym
- 1-Anthraquinonesulfonic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.27 g/mol | CAS Common Chemistry |
| 312.271 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1C=2C=CC=CC2C(=O)C=3C1=CC=CC3S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H8O5S.Na/c15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)20(17,18)19;/h1-7H,(H,17,18,19); | CAS Common Chemistry |
| InChI Key | InChIKey=LIWRTTRIQSKPHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium anthraquinone-1-sulfonate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.51 Ų | RDKit |
| LogP | 1.3278999999999999 | RDKit |
| 1.3279 | RDKit | |
| Molar Refractivity | 75.31760000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 310.999013636 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 311.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H8NaO5S.
